Information card for entry 7114074

Structure parameters

• Formula: C46 H42 Cl3 P3 Pd S2
• Calculated formula: C46 H42 Cl3 P3 Pd S2
• SMILES: [Pd]12(Cl)SP(=C3[P]2(C(P(=[S]1)(c1ccccc1)c1ccccc1)=C(C=C3c1ccccc1)c1ccccc1)CCCC)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: A σ4, λ5-phosphinine palladium complex: a new type of phosphorus ligand and catalyst. Application to the Pd-catalyzed formation of arylboronic estersElectronic supplementary information (RSI) available: experimental procedures for a detailed preparation of complex 4 and cross-coupling experiments. See http://www.rsc.org/suppdata/cc/b2/b203550b/
• Authors of publication: Doux, Marjolaine; Mézailles, Nicolas; Melaimi, Mohand; Ricard, Louis; Le Floch, Pascal
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 15
• Pages of publication: 1566
• a: 19.482 ± 0.005 Å
• b: 24.081 ± 0.005 Å
• c: 9.337 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4380 ± 3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No